1-(3-amino-2-methylpyridin-4-yl)ethan-1-one

• ChemBase ID: 807309
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(=O)(C)c1c(c(ncc1)C)N
• Canonical SMILES: CC(=O)c1ccnc(c1N)C
• InChI: InChI=1S/C8H10N2O/c1-5-8(9)7(6(2)11)3-4-10-5/h3-4H,9H2,1-2H3
• InChIKey: LMPBENRLUJDCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-2-methylpyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-amino-2-methylpyridin-4-yl)ethanone
• Synonyms: 1-(3-AMINO-2-METHYLPYRIDIN-4-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 15.9978695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24788119
• LogD (pH = 7.4): 0.2654363
• Log P: 0.2656651
• Molar Refractivity: 43.5958 cm^3
• Polarizability: 16.073565 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%